ACCESSION: MSBNK-Athens_Univ-AU107701
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.9 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1077
CH$NAME: Progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS
753497-20-0
CH$LINK: KEGG
C00410
CH$LINK: LIPIDMAPS
LMST02030159
CH$LINK: PUBCHEM
CID:5994
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER
5773
CH$LINK: COMPTOX
DTXSID3022370
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 315.2335
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-00kb-7955000000-a22f06eac940cd4f753d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0168 C3H3O+ 1 55.0178 -18.2
60.055 C3H8O+ 1 60.057 -32.24
67.0538 C5H7+ 1 67.0542 -6.96
69.0325 C4H5O+ 1 69.0335 -14.21
69.0692 C5H9+ 1 69.0699 -10.38
71.0486 C4H7O+ 1 71.0491 -7.9
79.0536 C6H7+ 1 79.0542 -7.8
81.0697 C6H9+ 1 81.0699 -2.06
83.0488 C5H7O+ 1 83.0491 -3.87
85.0648 C5H9O+ 1 85.0648 0.34
91.0542 C7H7+ 1 91.0542 0.04
93.0698 C7H9+ 1 93.0699 -0.5
95.0856 C7H11+ 1 95.0855 0.88
97.0654 C6H9O+ 1 97.0648 6.48
98.0688 C6H10O+ 1 98.0726 -39.32
105.07 C8H9+ 1 105.0699 0.79
107.0868 C8H11+ 1 107.0855 11.8
109.0667 C7H9O+ 1 109.0648 17.5
110.0692 C7H10O+ 1 110.0726 -30.67
117.0692 C9H9+ 1 117.0699 -5.95
119.0855 C9H11+ 1 119.0855 -0.31
121.0657 C8H9O+ 1 121.0648 7.75
121.1012 C9H13+ 1 121.1012 0.52
122.1051 C9H14+ 1 122.109 -32.2
123.0804 C8H11O+ 1 123.0804 -0.66
124.0841 C8H12O+ 1 124.0883 -33.74
131.0859 C10H11+ 1 131.0855 2.77
133.1016 C10H13+ 1 133.1012 2.95
134.104 C10H14+ 1 134.109 -37.37
135.0798 C9H11O+ 1 135.0804 -4.75
135.1166 C10H15+ 1 135.1168 -1.31
137.0958 C9H13O+ 1 137.0961 -2.05
137.1325 C10H17+ 1 137.1325 -0.2
143.0858 C11H11+ 1 143.0855 1.63
145.1013 C11H13+ 1 145.1012 1.19
146.1038 C11H14+ 1 146.109 -35.53
147.1168 C11H15+ 1 147.1168 -0.25
148.12 C11H16+ 1 148.1247 -31.14
149.0967 C10H13O+ 1 149.0961 4.22
149.1325 C11H17+ 1 149.1325 0.22
151.1119 C10H15O+ 1 151.1117 1.11
155.084 C12H11+ 1 155.0855 -9.65
157.1011 C12H13+ 1 157.1012 -0.43
159.1168 C12H15+ 1 159.1168 0.08
160.1201 C12H16+ 1 160.1247 -28.49
161.0951 C11H13O+ 1 161.0961 -6.28
161.1328 C12H17+ 1 161.1325 1.82
162.1361 C12H18+ 1 162.1403 -25.73
163.1121 C11H15O+ 1 163.1117 2.32
163.1479 C12H19+ 1 163.1481 -1.64
164.115 C11H16O+ 1 164.1196 -27.82
165.1278 C11H17O+ 1 165.1274 2.29
169.1018 C13H13+ 1 169.1012 3.74
171.1168 C13H15+ 1 171.1168 0.02
172.1209 C13H16+ 1 172.1247 -21.74
173.1328 C13H17+ 1 173.1325 1.87
174.1368 C13H18+ 1 174.1403 -20.34
175.1119 C12H15O+ 1 175.1117 1.13
175.1487 C13H19+ 1 175.1481 3.1
177.128 C12H17O+ 1 177.1274 3.32
179.1433 C12H19O+ 1 179.143 1.67
183.1171 C14H15+ 1 183.1168 1.44
185.1322 C14H17+ 1 185.1325 -1.55
187.1113 C13H15O+ 1 187.1117 -2.41
187.1488 C14H19+ 1 187.1481 3.7
188.1535 C14H20+ 1 188.156 -12.98
189.1272 C13H17O+ 1 189.1274 -1.07
189.1634 C14H21+ 1 189.1638 -2.15
191.1439 C13H19O+ 1 191.143 4.7
192.1477 C13H20O+ 1 192.1509 -16.53
195.1174 C15H15+ 1 195.1168 2.83
197.1324 C15H17+ 1 197.1325 -0.59
199.1477 C15H19+ 1 199.1481 -2.35
201.1292 C14H17O+ 1 201.1274 8.89
201.1643 C15H21+ 1 201.1638 2.5
202.1668 C15H22+ 1 202.1716 -24
203.1425 C14H19O+ 1 203.143 -2.57
205.1599 C14H21O+ 1 205.1587 5.74
207.1731 C14H23O+ 1 207.1743 -6.04
209.1316 C16H17+ 1 209.1325 -4.43
211.149 C16H19+ 1 211.1481 4.32
213.1267 C15H17O+ 1 213.1274 -3.15
213.1644 C16H21+ 1 213.1638 3.16
214.1689 C16H22+ 1 214.1716 -12.38
215.1436 C15H19O+ 1 215.143 2.64
215.181 C16H23+ 1 215.1794 7.36
216.1862 C16H24+ 1 216.1873 -4.87
217.1594 C15H21O+ 1 217.1587 3.22
219.1755 C15H23O+ 1 219.1743 5.42
223.1483 C17H19+ 1 223.1481 0.6
224.1519 C17H20+ 1 224.156 -17.9
225.1637 C17H21+ 1 225.1638 -0.16
227.1458 C16H19O+ 1 227.143 12.14
227.1806 C17H23+ 1 227.1794 5.34
229.1592 C16H21O+ 1 229.1587 2.13
231.1745 C16H23O+ 1 231.1743 0.55
233.1902 C16H25O+ 1 233.19 1.02
237.1647 C18H21+ 1 237.1638 4.02
239.1795 C18H23+ 1 239.1794 0.26
240.1857 C18H24+ 1 240.1873 -6.63
241.1598 C17H21O+ 1 241.1587 4.68
245.1915 C17H25O+ 1 245.19 6.03
251.1807 C19H23+ 1 251.1794 5.11
253.1954 C19H25+ 1 253.1951 1.16
254.2007 C19H26+ 1 254.2029 -8.55
255.176 C18H23O+ 1 255.1743 6.54
255.2115 C19H27+ 1 255.2107 3.22
256.2135 C19H28+ 1 256.2186 -19.56
257.1911 C18H25O+ 1 257.19 4.23
269.1916 C19H25O+ 1 269.19 5.9
269.2294 C20H29+ 1 269.2264 11.3
271.2072 C19H27O+ 1 271.2056 5.93
273.2229 C19H29O+ 1 273.2213 5.74
274.2273 C19H30O+ 1 274.2291 -6.66
279.2114 C21H27+ 1 279.2107 2.27
280.2157 C21H28+ 1 280.2186 -10.32
297.223 C21H29O+ 1 297.2213 5.75
298.2256 C21H30O+ 1 298.2291 -11.76
299.2309 C21H31O+ 1 299.2369 -20.06
315.2337 C21H31O2+ 1 315.2319 5.97
316.237 C20H30NO2+ 1 316.2271 31.19
317.2403 C20H31NO2+ 1 317.2349 16.89
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
55.0168 644 5
60.055 3540 32
67.0538 2984 27
69.0325 864 7
69.0692 2036 18
71.0486 1780 16
79.0536 5808 53
81.0697 9112 83
83.0488 7624 69
85.0648 6900 63
91.0542 1288 11
93.0698 3544 32
95.0856 5776 52
97.0654 109324 999
98.0688 8032 73
105.07 1400 12
107.0868 1844 16
109.0667 56140 513
110.0692 5168 47
117.0692 864 7
119.0855 4256 38
121.0657 1140 10
121.1012 3236 29
122.1051 620 5
123.0804 13988 127
124.0841 1296 11
131.0859 4364 39
133.1016 4476 40
134.104 652 5
135.0798 664 6
135.1166 3060 27
137.0958 3112 28
137.1325 708 6
143.0858 1808 16
145.1013 4956 45
146.1038 820 7
147.1168 6300 57
148.12 692 6
149.0967 1688 15
149.1325 2304 21
151.1119 1220 11
155.084 824 7
157.1011 2476 22
159.1168 7948 72
160.1201 1076 9
161.0951 676 6
161.1328 4848 44
162.1361 808 7
163.1121 4592 41
163.1479 1172 10
164.115 572 5
165.1278 632 5
169.1018 1152 10
171.1168 4408 40
172.1209 656 5
173.1328 7824 71
174.1368 748 6
175.1119 1324 12
175.1487 2392 21
177.128 5768 52
179.1433 680 6
183.1171 1644 15
185.1322 2084 19
187.1113 1100 10
187.1488 2948 26
188.1535 604 5
189.1272 2840 25
189.1634 1560 14
191.1439 2692 24
192.1477 588 5
195.1174 908 8
197.1324 1588 14
199.1477 1880 17
201.1292 796 7
201.1643 4044 36
202.1668 776 7
203.1425 1640 14
205.1599 812 7
207.1731 680 6
209.1316 1000 9
211.149 944 8
213.1267 660 6
213.1644 3608 32
214.1689 932 8
215.1436 1636 14
215.181 3420 31
216.1862 900 8
217.1594 776 7
219.1755 1400 12
223.1483 1848 16
224.1519 1140 10
225.1637 632 5
227.1458 656 5
227.1806 2440 22
229.1592 2048 18
231.1745 1696 15
233.1902 2032 18
237.1647 1576 14
239.1795 6476 59
240.1857 900 8
241.1598 1820 16
245.1915 2140 19
251.1807 1040 9
253.1954 1776 16
254.2007 756 6
255.176 1080 9
255.2115 7952 72
256.2135 1876 17
257.1911 2332 21
269.1916 896 8
269.2294 576 5
271.2072 1376 12
273.2229 4780 43
274.2273 1124 10
279.2114 8416 76
280.2157 1728 15
297.223 26340 240
298.2256 5464 49
299.2309 672 6
315.2337 98424 899
316.237 25628 234
317.2403 2056 18
//
